(3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione

C11H15NO5 — CID 18730776

IUPAC(3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione
SMILESO=C1COC(=O)/C1=C\C=C\N(CCO)CCO
InChIInChI=1S/C11H15NO5/c13-6-4-12(5-7-14)3-1-2-9-10(15)8-17-11(9)16/h1-3,13-14H,4-8H2/b3-1+,9-2-
InChIKeyCPZPVOBPCPWSBQ-ZVBYIFFFSA-N
MW241.24 g/mol
LogP-1.16
Rot. Bonds6

About (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione

(3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione (PubChem CID 18730776) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione
PubChem CID18730776
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione
SMILESO=C1COC(=O)/C1=C\C=C\N(CCO)CCO
InChIInChI=1S/C11H15NO5/c13-6-4-12(5-7-14)3-1-2-9-10(15)8-17-11(9)16/h1-3,13-14H,4-8H2/b3-1+,9-2-
InChIKeyCPZPVOBPCPWSBQ-ZVBYIFFFSA-N
XLogP-1.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione?
The IUPAC name of (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione (CID 18730776) is (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione.
What is the SMILES notation for (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione?
The canonical SMILES for (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione is O=C1COC(=O)/C1=C\C=C\N(CCO)CCO.
What is the InChIKey of (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione?
The InChIKey is CPZPVOBPCPWSBQ-ZVBYIFFFSA-N. The full InChI is InChI=1S/C11H15NO5/c13-6-4-12(5-7-14)3-1-2-9-10(15)8-17-11(9)16/h1-3,13-14H,4-8H2/b3-1+,9-2-.
What are the key properties of (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione?
(3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione has a molecular weight of 241.24 g/mol, XLogP of -1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-3-[bis(2-hydroxyethyl)amino]prop-2-enylidene]oxolane-2,4-dione is sourced from PubChem (CID 18730776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).